[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium

C15H19N4O3+ — CID 7142453

IUPAC[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium
SMILESC[NH2+]CC(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@H]2C1
InChIInChI=1S/C15H18N4O3/c1-16-8-13(20)18-6-7-19-12(9-18)14(21)17-11-5-3-2-4-10(11)15(19)22/h2-5,12,16H,6-9H2,1H3,(H,17,21)/p+1/t12-/m1/s1
InChIKeyHCZHVYBIHYRBBZ-GFCCVEGCSA-O
MW303.34 g/mol
LogP-1.52
Rot. Bonds2

About [2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium

[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium (PubChem CID 7142453) has the molecular formula C15H19N4O3+ and a molecular weight of 303.34 g/mol. Its IUPAC name is [2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium
PubChem CID7142453
Molecular FormulaC15H19N4O3+
Molecular Weight303.34 g/mol
Exact Mass303.15
IUPAC Name[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium
SMILESC[NH2+]CC(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@H]2C1
InChIInChI=1S/C15H18N4O3/c1-16-8-13(20)18-6-7-19-12(9-18)14(21)17-11-5-3-2-4-10(11)15(19)22/h2-5,12,16H,6-9H2,1H3,(H,17,21)/p+1/t12-/m1/s1
InChIKeyHCZHVYBIHYRBBZ-GFCCVEGCSA-O
XLogP-1.52
TPSA86.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 7135480
2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate
CID 7135459
9-methyl-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133827
8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3313574
3-(2-aminoacetyl)-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3745628
(4aR)-9-(4-methylsulfanylphenyl)-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11911582
(4aS)-5,11-dioxo-9-phenyl-N-propyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 7662170
(4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 101493997
[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium
CID 11884293
(4aS)-3-[(2S)-2-hydroxypropanoyl]-9-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7662311
(4aR)-3-(2-methoxyacetyl)-9-(4-methylsulfanylphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142400
(4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 7142614

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium (CID 7142453) is [2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium is C[NH2+]CC(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@H]2C1.
What is the InChIKey of [2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium?
The InChIKey is HCZHVYBIHYRBBZ-GFCCVEGCSA-O. The full InChI is InChI=1S/C15H18N4O3/c1-16-8-13(20)18-6-7-19-12(9-18)14(21)17-11-5-3-2-4-10(11)15(19)22/h2-5,12,16H,6-9H2,1H3,(H,17,21)/p+1/t12-/m1/s1.
What are the key properties of [2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium?
[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium has a molecular weight of 303.34 g/mol, XLogP of -1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 7142453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).